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    19 repositories

    • LigandNet

      Public
      LigandNet, a tool that combines different machine learning models into one platform for protein-specific ligand activity prediction.
      HTML
      •
      MIT License
      •1•3•0•3•Updated Aug 15, 2023Aug 15, 2023

    • KinasepKipred

      Public
      Model to predict kinase-ligand pKi values.
      HTML
      •
      MIT License
      •1•12•1•2•Updated Jul 6, 2023Jul 6, 2023

    • DLSCORE

      Public
      DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity
      Python
      •
      MIT License
      •19•49•3•1•Updated Mar 24, 2023Mar 24, 2023

    • redial-2020

      Public
      HTML
      •
      MIT License
      •4•5•0•1•Updated Jun 21, 2022Jun 21, 2022

    • openDMPK

      Public
      Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmacokinetic properties of drug molecules.
      Rich Text Format
      •
      MIT License
      •14•25•0•0•Updated Dec 31, 2021Dec 31, 2021

    • biasNet

      Public
      Scaffold Analysis of Ligands Causing GPCR Bias Signaling
      Jupyter Notebook
      •
      MIT License
      •2•8•0•0•Updated Oct 26, 2021Oct 26, 2021

    • sirimullalab.github.io

      Public
      Lab website
      MIT License
      •0•0•0•0•Updated Mar 3, 2021Mar 3, 2021

    • cacti

      Public
      JavaScript
      •0•2•0•0•Updated Mar 1, 2021Mar 1, 2021

    • hypopt

      Public
      ⏸ Parallelized hyper-param optimization with validation set, not crossval
      Python
      •
      Other
      •21•0•0•0•Updated Feb 3, 2021Feb 3, 2021

    • ad

      Public
      Applicability Domain
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Jan 4, 2021Jan 4, 2021

    • Reinvent

      Public
      Python
      •
      MIT License
      •110•0•0•0•Updated Sep 4, 2020Sep 4, 2020

    • COVID19DDC

      Public
      Repository for COVID19 drug discovery consortium
      Shell
      •
      MIT License
      •6•2•0•0•Updated May 21, 2020May 21, 2020

    • BOINCatTACC

      Public
      BOINC@TACC project: provides a conduit for routing high-throughput computing jobs from TACC resources to the BOINC server.
      PHP
      •
      GNU Lesser General Public License v3.0
      •9•0•0•0•Updated Apr 6, 2020Apr 6, 2020

    • CADD-Workflows

      Public
      Jupyter Notebook
      •8•7•0•0•Updated Mar 28, 2019Mar 28, 2019

    • ClusterCV

      Public
      Cluster-cross-validation for ligand-based models
      HTML
      •4•2•0•0•Updated Jan 11, 2019Jan 11, 2019

    • Ligand-Net-Workflow

      Public
      Workflow that works as a shell where the user inputs protein-ligand data to determine whether a ligand is an active or a decoy for that specific protein
      Jupyter Notebook
      •2•2•0•0•Updated Aug 22, 2018Aug 22, 2018

    • Automated-Ligand-Net-Workflow

      Public
      This automated workflow allows the user to generate a model to predict protein-ligand features through a regression approach. It also offers the user whether he wants to predict a ligand for a specific protein as active or decoy (classification ML approach).
      Jupyter Notebook
      •2•2•0•0•Updated Aug 3, 2018Aug 3, 2018

    • PDB-H-H

      Public
      Scripts for finding and analyzing homoplolar C-H···H-C contacts in NMR structures
      Jupyter Notebook
      •1•0•0•0•Updated Aug 3, 2018Aug 3, 2018

    • vinaXB

      Public
      AutoDock VinaXB: implementation of XBSF, new empirical halogen bond scoring function, into AutoDock Vina
      C++
      •
      Other
      •4•5•0•0•Updated Mar 3, 2018Mar 3, 2018